Gaussian 09 GINC-KIMIK2103 CBGUSER 000134493 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,11,8,9,7,10,6,5,2,4,3,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s8;s1s3s9;s5s7;s6s11;s3;s7;s8;s9;s10;s11;s12;s12;s2;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23879.inp" -scrdir="/scratch/" chk=000134493.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 7 10 8 21 10 13 9 22 11 23 12 27 8 11 14 9 15 10 16 17 12 18 19 20 24 25 26 1.4419 1.4367 1.4216 0.9712 1.4168 1.4228 1.4239 0.9725 1.4279 0.972 1.4237 0.972 1.5289 1.518 1.0982 1.5131 1.094 1.5242 1.0941 1.0974 1.5245 1.0965 1.0938 1.0952 1.0944 1.0939 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 8 10 9 11 12 1 1 1 8 8 11 2 2 2 7 7 9 4 4 4 8 8 10 1 1 1 3 3 9 5 5 5 7 7 12 6 6 6 11 11 19 3 3 3 24 24 25 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 21 13 22 23 27 8 11 14 11 14 14 7 9 15 9 15 15 8 10 16 10 16 16 3 9 17 9 17 17 7 12 18 12 18 18 11 19 20 19 20 20 24 25 26 25 26 26 108.6566 109.2695 111.7019 107.3891 107.6226 107.6134 106.4742 109.2811 106.6587 115.4466 108.523 110.0551 111.0019 109.7647 108.5663 101.4824 111.7879 114.1229 108.6982 110.8427 108.8844 101.5641 115.0049 111.6672 112.7892 106.3944 107.3667 111.0864 109.1722 109.9272 109.0089 108.1416 107.9172 111.5955 111.3331 108.7247 109.0661 107.7602 107.7671 111.5612 111.7688 108.7659 110.7402 110.8518 108.1317 110.3135 108.4574 108.2529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 7 7 7 21 21 21 13 13 13 10 10 10 22 22 22 23 23 23 27 27 27 1 1 1 11 11 11 14 14 14 1 1 1 8 8 8 14 14 14 2 2 2 7 7 7 15 15 15 4 4 4 8 8 8 16 16 16 5 5 5 7 7 7 18 18 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 10 10 10 8 8 8 10 10 10 13 13 13 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 11 14 3 9 17 7 9 15 1 9 17 24 25 26 8 10 16 7 12 18 11 19 20 2 9 15 2 9 15 2 9 15 5 12 18 5 12 18 5 12 18 4 10 16 4 10 16 4 10 16 1 3 17 1 3 17 1 3 17 6 19 20 6 19 20 6 19 20 11.0347 136.3546 -104.7053 136.0213 13.9897 -103.6721 -51.4635 59.9149 -174.7179 60.6466 179.9952 -58.6185 57.7168 -65.0666 176.4171 -65.8086 -176.6208 60.1647 169.353 -69.1455 48.3041 -70.3907 168.3453 51.1287 85.197 -31.3929 -153.4203 -36.2728 -152.8626 85.11 -160.3243 83.0858 -38.9415 -177.6986 62.9244 -58.7605 -57.7536 -177.1305 61.1846 65.4924 -53.8845 -175.5694 163.8594 -79.2258 41.5231 -78.6501 38.2647 159.0137 41.7448 158.6595 -80.5915 82.0752 -41.0301 -161.9731 -33.268 -156.3733 82.6837 -156.3301 80.5645 -40.3785 61.2872 -179.7926 -57.7692 -178.8235 -59.9033 62.1201 -55.642 63.2782 -174.6984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 154 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5317 LenP2D= 18131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00357 0.00511 0.00709 0.00986 0.01245 0.01396 0.01457 0.01473 0.02274 0.03375 0.03547 0.04165 0.04494 0.05088 0.05225 0.05340 0.05489 0.05814 0.05973 0.06037 0.06320 0.06812 0.07568 0.07748 0.08347 0.09152 0.10135 0.10696 0.11180 0.11431 0.13593 0.13771 0.14988 0.15673 0.15920 0.16005 0.16150 0.16211 0.16825 0.17553 0.17975 0.18716 0.20039 0.20525 0.22109 0.23448 0.25314 0.28846 0.29541 0.30328 0.30673 0.33115 0.33890 0.34055 0.34177 0.34303 0.34333 0.34354 0.34392 0.34404 0.34457 0.34861 0.35456 0.37441 0.40599 0.41551 0.42054 0.42727 0.43779 0.44752 0.52674 0.52767 0.52924 0.53549 RFO step: Lambda=-5.29916027D-07. 1 2 3 0.00174727 0.00000167 0.00000000 0.00000374 0.00000350 0.00000350 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.83565 2.79540 2.79878 1.87597 2.71301 2.78271 2.73384 1.87293 2.78910 1.88543 2.76226 1.87878 2.96045 2.90231 2.08998 2.93319 2.07814 2.90920 2.10951 2.08967 2.90082 2.10202 2.07999 2.10089 2.09516 2.08948 2.07861 1.84924 1.90641 1.97419 1.89860 1.87109 1.85105 1.83752 1.89180 1.89955 2.00168 1.91723 1.91247 2.00354 1.95968 1.81700 1.82297 1.94218 1.92075 2.01975 1.96291 1.93913 1.79114 1.88196 1.85660 1.96065 1.78433 1.84146 1.89517 1.96066 2.01467 1.91133 1.82973 1.93193 1.97198 1.92222 1.89493 1.91962 1.86333 1.94031 1.93082 1.90032 1.90949 1.93132 1.93762 1.84349 1.91238 1.91396 1.92416 0.45280 2.60254 -1.60176 1.28197 -0.74629 -2.85948 -1.27386 0.80480 2.88197 1.24052 -3.08221 -0.83245 1.07697 -1.05049 -3.13612 -0.97646 -3.02722 1.17695 1.06209 -3.10059 -1.06051 -0.85279 -2.94839 1.25332 2.17099 0.01744 -2.05435 0.09316 -2.06039 2.15100 -2.06962 2.06002 -0.01177 -3.13417 1.11661 -1.00574 -1.08701 -3.11942 1.04142 1.07829 -0.95412 -3.07646 1.50227 -2.63660 -0.68085 -2.59925 -0.45494 1.50082 -0.51295 1.63137 -2.69606 2.91844 0.84334 -1.37583 0.73635 -1.33875 2.72527 -1.23816 2.96993 0.75076 0.99377 3.04797 -1.13626 3.07399 -1.15500 0.94395 -1.07153 0.98266 3.08162 0.00007 0.00006 0.00012 0.00005 -0.00007 -0.00012 -0.00004 0.00000 -0.00018 -0.00015 -0.00010 -0.00003 0.00000 -0.00006 -0.00002 -0.00010 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00004 0.00012 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00004 -0.00002 -0.00004 0.00006 -0.00001 0.00008 0.00000 -0.00002 -0.00007 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 0.00005 0.00006 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00022 -0.00006 -0.00004 -0.00015 0.00010 0.00003 -0.00027 -0.00028 -0.00010 0.00001 -0.00029 -0.00018 0.00001 0.00010 -0.00006 -0.00010 -0.00009 -0.00006 -0.00002 -0.00012 -0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00017 -0.00029 0.00012 -0.00004 -0.00016 -0.00004 0.00018 0.00007 -0.00013 0.00008 -0.00025 0.00003 0.00009 -0.00013 -0.00012 -0.00021 -0.00010 0.00051 0.00061 -0.00016 -0.00024 0.00012 -0.00016 -0.00022 0.00005 -0.00011 0.00012 0.00013 -0.00002 -0.00018 -0.00006 0.00014 -0.00010 -0.00014 0.00013 0.00002 0.00016 0.00008 -0.00007 0.00000 -0.00036 0.00021 0.00001 0.00006 0.00002 0.00005 -0.00006 -0.00009 0.00031 0.00056 0.00057 -0.00003 -0.00014 0.00006 0.00069 0.00038 0.00086 0.00085 0.00082 0.00068 0.00028 0.00016 0.00023 0.00065 0.00016 0.00070 0.00158 0.00146 0.00152 -0.00072 -0.00085 -0.00111 -0.00055 -0.00029 -0.00072 -0.00081 -0.00055 -0.00099 -0.00073 -0.00047 -0.00090 0.00099 0.00094 0.00092 0.00133 0.00128 0.00125 0.00109 0.00104 0.00101 -0.00004 0.00023 -0.00002 -0.00015 0.00012 -0.00013 -0.00013 0.00014 -0.00012 0.00080 0.00075 0.00080 0.00006 0.00001 0.00006 0.00028 0.00022 0.00027 0.00030 0.00049 0.00052 0.00024 0.00043 0.00046 0.00033 0.00052 0.00055 0.00012 0.00001 0.00025 0.00013 -0.00019 -0.00032 -0.00008 -0.00003 -0.00032 -0.00021 -0.00031 -0.00007 0.00009 -0.00013 -0.00004 -0.00047 -0.00003 0.00025 0.00012 0.00002 0.00005 -0.00001 0.00004 -0.00001 -0.00003 0.00005 0.00004 0.00021 -0.00006 0.00042 0.00006 0.00037 0.00008 0.00018 0.00006 -0.00035 0.00000 0.00023 -0.00013 -0.00005 -0.00054 -0.00009 0.00030 0.00016 0.00022 0.00011 -0.00027 -0.00006 0.00022 -0.00033 0.00037 -0.00048 0.00064 0.00029 -0.00014 -0.00016 -0.00008 -0.00026 -0.00011 0.00011 -0.00031 0.00052 0.00004 0.00034 0.00003 0.00007 -0.00042 -0.00008 0.00005 0.00005 0.00010 0.00018 0.00010 -0.00013 -0.00030 -0.00125 -0.00112 -0.00144 0.00169 0.00171 0.00140 -0.00007 -0.00012 -0.00018 -0.00006 0.00037 0.00002 0.00065 0.00043 0.00062 0.00223 0.00207 0.00182 0.00107 0.00050 0.00053 -0.00010 0.00020 0.00007 -0.00020 0.00029 -0.00023 -0.00039 0.00010 -0.00043 -0.00040 0.00009 -0.00044 -0.00067 -0.00017 -0.00037 -0.00041 0.00009 -0.00011 -0.00021 0.00029 0.00009 0.00106 0.00094 0.00133 0.00087 0.00075 0.00114 0.00135 0.00123 0.00162 -0.00131 -0.00102 -0.00061 -0.00143 -0.00114 -0.00073 -0.00129 -0.00101 -0.00060 0.00115 0.00114 0.00090 0.00059 0.00058 0.00034 0.00106 0.00105 0.00081 0.00009 -0.00001 0.00047 0.00006 -0.00022 -0.00047 0.00002 0.00000 -0.00058 -0.00049 -0.00041 -0.00006 -0.00020 -0.00031 -0.00003 -0.00036 -0.00009 0.00015 0.00002 -0.00003 0.00004 -0.00013 0.00001 0.00000 -0.00006 0.00006 0.00004 0.00006 -0.00036 0.00054 0.00001 0.00022 0.00004 0.00037 0.00013 -0.00049 0.00008 -0.00002 -0.00009 0.00004 -0.00067 -0.00020 0.00011 0.00005 0.00073 0.00071 -0.00041 -0.00030 0.00035 -0.00049 0.00015 -0.00043 0.00053 0.00040 -0.00001 -0.00018 -0.00027 -0.00032 0.00003 0.00001 -0.00046 0.00065 0.00006 0.00050 0.00011 0.00000 -0.00042 -0.00044 0.00026 0.00006 0.00016 0.00021 0.00015 -0.00019 -0.00039 -0.00094 -0.00056 -0.00088 0.00166 0.00156 0.00145 0.00061 0.00027 0.00067 0.00079 0.00120 0.00070 0.00092 0.00059 0.00084 0.00289 0.00223 0.00252 0.00266 0.00196 0.00205 -0.00082 -0.00066 -0.00104 -0.00075 0.00000 -0.00096 -0.00121 -0.00046 -0.00141 -0.00113 -0.00038 -0.00133 0.00032 0.00076 0.00054 0.00092 0.00137 0.00115 0.00088 0.00133 0.00111 0.00102 0.00117 0.00130 0.00073 0.00088 0.00101 0.00122 0.00136 0.00150 -0.00050 -0.00027 0.00019 -0.00136 -0.00114 -0.00068 -0.00101 -0.00079 -0.00033 0.00145 0.00163 0.00142 0.00083 0.00102 0.00080 0.00139 0.00158 0.00136 2.83574 2.79539 2.79925 1.87603 2.71279 2.78225 2.73386 1.87294 2.78852 1.88494 2.76185 1.87872 2.96025 2.90200 2.08995 2.93282 2.07806 2.90935 2.10954 2.08964 2.90086 2.10189 2.08000 2.10090 2.09510 2.08954 2.07865 1.84930 1.90605 1.97474 1.89861 1.87131 1.85109 1.83789 1.89193 1.89906 2.00176 1.91721 1.91237 2.00357 1.95901 1.81679 1.82308 1.94223 1.92148 2.02045 1.96250 1.93883 1.79149 1.88147 1.85675 1.96023 1.78486 1.84186 1.89516 1.96048 2.01440 1.91101 1.82976 1.93194 1.97152 1.92287 1.89499 1.92012 1.86344 1.94031 1.93041 1.89988 1.90976 1.93138 1.93778 1.84370 1.91253 1.91376 1.92377 0.45186 2.60198 -1.60264 1.28363 -0.74473 -2.85803 -1.27325 0.80506 2.88264 1.24132 -3.08101 -0.83175 1.07790 -1.04990 -3.13527 -0.97357 -3.02500 1.17947 1.06474 -3.09863 -1.05846 -0.85361 -2.94905 1.25229 2.17024 0.01744 -2.05531 0.09195 -2.06085 2.14959 -2.07074 2.05964 -0.01311 -3.13386 1.11738 -1.00520 -1.08609 -3.11805 1.04256 1.07917 -0.95278 -3.07536 1.50329 -2.63544 -0.67954 -2.59852 -0.45406 1.50184 -0.51173 1.63273 -2.69456 2.91794 0.84307 -1.37564 0.73499 -1.33988 2.72459 -1.23917 2.96914 0.75043 0.99522 3.04960 -1.13484 3.07482 -1.15399 0.94476 -1.07014 0.98424 3.08298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000039 0.007731 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.988571e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 7 10 8 21 10 13 9 22 11 23 12 27 8 11 14 9 15 10 16 17 12 18 19 20 24 25 26 1.5006 1.4793 1.481 0.9927 1.4357 1.4725 1.4467 0.9911 1.4759 0.9977 1.4617 0.9942 1.5666 1.5358 1.106 1.5522 1.0997 1.5395 1.1163 1.1058 1.535 1.1123 1.1007 1.1117 1.1087 1.1057 1.1 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 8 10 9 11 12 1 1 1 8 8 11 2 2 2 7 7 9 4 4 4 8 8 10 1 1 1 3 3 9 5 5 5 7 7 12 6 6 6 11 11 19 3 3 3 24 24 25 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 21 13 22 23 27 8 11 14 11 14 14 7 9 15 9 15 15 8 10 16 10 16 16 3 9 17 9 17 17 7 12 18 12 18 18 11 19 20 19 20 20 24 25 26 25 26 26 105.9536 109.2293 113.113 108.782 107.2055 106.0572 105.282 108.3921 108.8363 114.6876 109.849 109.5764 114.7942 112.2816 104.1063 104.4487 111.2786 110.0506 115.7229 112.4665 111.1037 102.6246 107.8285 106.3755 112.337 102.2346 105.5076 108.5852 112.3374 115.4319 109.5111 104.836 110.6916 112.9861 110.1354 108.5718 109.986 106.7612 111.1715 110.6281 108.8804 109.4059 110.6565 111.0175 105.6242 109.5713 109.6618 110.246 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 10 7 7 7 21 21 21 13 13 13 10 10 10 22 22 22 23 23 23 27 27 27 1 1 1 11 11 11 14 14 14 1 1 1 8 8 8 14 14 14 2 2 2 7 7 7 15 15 15 4 4 4 8 8 8 16 16 16 5 5 5 7 7 7 18 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 7 7 7 10 10 10 8 8 8 10 10 10 13 13 13 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 8 11 14 3 9 17 7 9 15 1 9 17 24 25 26 8 10 16 7 12 18 11 19 20 2 9 15 2 9 15 2 9 15 5 12 18 5 12 18 5 12 18 4 10 16 4 10 16 4 10 16 1 3 17 1 3 17 1 3 17 6 19 20 6 19 20 6 19 25.9438 149.1147 -91.7739 73.4516 -42.7592 -163.8359 -72.987 46.1114 165.1244 71.0766 -176.5976 -47.6961 61.7059 -60.1886 -179.6862 -55.9471 -173.4472 67.4344 60.8531 -177.6505 -60.763 -48.8612 -168.9304 71.8102 124.3886 0.9992 -117.7057 5.3376 -118.0518 123.2433 -118.5802 118.0304 -0.6746 -179.5747 63.9771 -57.6246 -62.2814 -178.7295 59.6688 61.7814 -54.6668 -176.2685 86.0736 -151.0663 -39.0095 -148.9261 -26.0659 85.9908 -29.3897 93.4704 -154.4728 167.214 48.3197 -78.8292 42.1898 -76.7045 156.1466 -70.9413 170.1644 43.0154 56.939 174.6358 -65.1029 176.1264 -66.1768 54.0845 -61.3943 56.3024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:13,12,11,8,9,7,10,6,5,2,4,3,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s8;s1s3s9;s5s7;s6s11;s3;s7;s8;s9;s10;s11;s12;s12;s2;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058641 0.000000 2.376597 4.303959 0.000000 3.016691 3.616516 2.705316 0.000000 3.659859 3.129319 5.858966 4.918184 0.000000 4.214494 5.066907 6.555470 6.617208 2.796916 0.000000 1.441890 2.432393 3.482382 2.905035 2.399024 3.754266 0.000000 2.380546 1.421601 3.605311 2.387072 2.951197 4.977171 1.528926 0.000000 2.371392 2.401059 2.425782 1.423865 4.373636 6.040512 2.355428 1.513073 0.000000 1.436690 2.925721 1.416785 2.427973 4.611350 5.552322 2.338478 2.353148 1.524227 0.000000 2.414341 2.819004 4.741100 4.404750 1.427876 2.401891 1.518046 2.576158 3.722576 3.535820 0.000000 2.938521 4.300969 5.264632 5.287453 2.391378 1.423669 2.516407 3.912907 4.824413 4.330485 1.524550 0.000000 2.834111 5.185407 1.422765 4.072023 6.489576 6.595801 4.216749 4.664194 3.706268 2.349957 5.194635 5.409943 0.000000 2.047708 3.338830 3.768271 2.751935 2.701806 4.041814 1.098247 2.147240 2.767576 2.932413 2.157324 2.716728 4.559465 0.000000 3.309053 2.051372 4.454599 2.578107 2.938839 5.375642 2.185425 1.093988 2.199821 3.337341 3.060616 4.376024 5.608018 2.384721 0.000000 3.308614 2.611519 2.878225 2.057427 5.148886 6.930081 3.346733 2.210453 1.094143 2.179888 4.585397 5.790236 4.157013 3.830957 2.743319 0.000000 2.051703 2.793527 2.057350 3.351013 4.906446 5.718527 2.931287 2.778323 2.160476 1.097373 3.799028 4.675783 2.588420 3.759188 3.840012 2.408362 0.000000 2.679638 2.572522 4.888614 4.909462 2.050493 2.606704 2.172075 2.866150 3.945831 3.600051 1.096516 2.144737 5.220227 3.077188 3.526516 4.636290 3.533553 0.000000 2.631818 4.629789 4.785028 5.345445 3.355389 2.042835 2.786290 4.240666 4.855649 4.037300 2.178581 1.093780 4.675349 3.057776 4.895930 5.814480 4.337196 2.520875 0.000000 3.376334 4.887404 5.561558 5.274634 2.654381 2.044011 2.807404 4.227933 5.100886 4.764186 2.182264 1.095234 5.795611 2.557059 4.493732 6.137763 5.310206 3.070404 1.779510 0.000000 2.737802 0.971163 3.956841 3.928858 3.503668 4.912238 2.547881 1.968588 2.576564 2.579319 2.832943 4.174503 4.628754 3.594732 2.859923 2.785346 2.153392 2.318928 4.302591 4.913433 0.000000 3.806174 3.765484 3.639398 0.972459 5.048658 7.066595 3.390387 2.581338 1.949538 3.259276 4.800081 5.796510 5.026726 3.171617 2.378178 2.292643 4.074703 5.334906 6.004769 5.723914 4.278738 0.000000 4.350434 3.677016 6.620256 5.853354 0.971960 2.487548 3.231820 3.779293 5.211966 5.342282 1.955469 2.612958 7.136788 3.612013 3.808104 5.930741 5.501499 2.214114 3.601859 3.008204 3.950643 5.991322 0.000000 3.187716 5.120544 2.079587 4.695477 6.697761 6.720344 4.571232 4.900491 4.025327 2.605700 5.370474 5.676250 1.094367 5.128609 5.929241 4.302398 2.359307 5.168104 4.919547 6.238712 4.413053 5.604987 7.250007 0.000000 2.551024 5.340135 2.080628 4.358509 6.099330 5.856373 3.950337 4.744690 4.063919 2.664666 4.755845 4.690327 1.093947 4.201706 5.667368 4.730766 3.028409 4.871474 3.856277 5.027453 4.791986 5.326621 6.702244 1.795989 0.000000 3.838429 6.173336 2.046559 4.603648 7.495227 7.572123 5.177213 5.577928 4.471149 3.282324 6.222929 6.364401 1.093521 5.389575 6.457576 4.829509 3.562909 6.300399 5.597086 6.657054 5.655009 5.539354 8.172673 1.775158 1.772533 0.000000 4.757031 5.226276 7.126940 6.836550 2.500820 0.971995 4.021752 5.119767 6.330668 6.060066 2.635954 1.951682 7.313672 4.195225 5.327132 7.211563 6.281532 2.980984 2.835824 2.223512 5.238859 7.165820 2.032703 7.484009 6.611693 8.293524 0.000000 1.1842976 0.5117341 0.4099719 -18.76808 -10.00652 -9.96347 -9.96203 -9.95697 -9.95589 -9.93982 -9.93130 -1.01068 -0.97509 -0.96768 -0.95640 -0.94433 -0.94257 -0.72495 -0.71958 -0.66723 -0.62199 -0.58538 -0.56849 -0.53378 -0.50726 -0.49895 -0.48622 -0.47067 -0.45979 -0.44577 -0.42529 -0.41797 -0.40186 -0.39710 -0.38089 -0.37303 -0.35979 -0.35027 -0.32931 -0.30171 -0.29734 -0.29066 -0.28127 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85938 0.94051 0.89295 1.01545 1.13256 1.30214 0.21769 0.35284 0.39571 1.13226 0.85950 0.94301 0.90015 1.33206 1.14990 0.99012 0.51367 0.36666 0.22055 1.13232 0.85937 0.94611 0.89264 1.14182 1.00896 1.29141 0.34753 0.17364 0.42339 1.13229 0.85949 0.94435 0.90941 1.33610 1.08836 1.03966 0.50697 0.29518 0.28870 1.13228 0.85952 0.94066 0.90996 1.03457 1.16597 1.26675 0.25141 0.41489 0.46491 1.13230 0.85952 0.94501 0.89330 1.00238 1.19358 1.26776 0.23177 0.41900 0.48027 1.17435 0.81396 0.74536 0.54519 0.84720 0.78292 0.96011 -0.00710 0.02541 0.23003 1.17437 0.81398 0.74715 0.54007 0.88706 0.94125 0.76086 0.01276 0.21163 0.12902 1.17434 0.81396 0.74666 0.54924 0.90867 0.92345 0.76669 0.12202 0.15284 0.04016 1.17447 0.81397 0.76071 0.50997 0.72383 0.86165 0.93700 0.06346 0.03681 0.15213 1.17437 0.81400 0.75048 0.49707 0.84204 0.80031 0.94092 0.06813 0.02890 0.16704 1.17433 0.81415 0.74550 0.59110 0.76186 0.94532 0.91746 0.09227 0.17267 0.16383 1.17428 0.81430 0.74987 0.65307 0.98805 0.74114 0.94222 0.21935 0.07249 0.17059 0.51773 0.23459 0.51882 0.18517 0.51967 0.20984 0.52532 0.29685 0.51983 0.26896 0.51678 0.23400 0.51945 0.27294 0.49941 0.16230 0.49812 0.15550 0.49732 0.15991 0.52017 0.28486 0.51619 0.24391 0.51725 0.24549 0.50104 0.17095 0.4315 -0.7657 -0.9676 1.3072 -77.5324 -77.5903 -76.1734 -3.4490 7.2487 -4.6917 -0.4337 -0.4916 0.9253 -3.4490 7.2487 -4.6917 49.4624 -4.7930 -2.7505 -51.0304 -27.0289 -3.7752 -0.4658 -1.9691 22.4703 15.5112 -2035.1950 -875.2452 -270.7900 -150.9229 50.9364 -12.6181 -49.1264 -5.8614 -7.7925 -523.0222 -422.7903 -202.3851 25.8234 -13.8172 15.9753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:13,12,11,8,9,7,10,6,5,2,4,3,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s8;s1s3s9;s5s7;s6s11;s3;s7;s8;s9;s10;s11;s12;s12;s2;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.574126 0.000000 2.421489 4.397171 0.000000 3.665328 3.293733 2.778759 0.000000 3.766402 2.795203 5.344084 5.573249 0.000000 4.349809 5.088589 6.537415 7.363189 2.757664 0.000000 1.500560 2.567834 2.948592 3.741242 2.459943 3.834300 0.000000 2.438262 1.481049 2.942144 2.539949 3.052607 5.065457 1.566604 0.000000 2.350194 2.519131 2.416605 1.446686 4.404242 5.961032 2.465148 1.552176 0.000000 1.479262 3.707031 1.435665 2.482959 4.775070 5.778089 2.379100 2.413253 1.539483 0.000000 2.462675 2.832503 4.441726 4.951000 1.475930 2.454963 1.535836 2.612070 3.593780 3.664018 0.000000 3.010718 4.364247 5.115052 6.200918 2.386416 1.461726 2.560560 3.978329 4.809011 4.452025 1.535047 0.000000 3.023206 5.729006 1.472549 4.161070 6.225035 6.944339 3.844934 4.259940 3.765759 2.426785 5.207998 5.491275 0.000000 2.132251 3.286065 2.931908 4.263030 2.721616 4.100850 1.105971 2.203183 3.199562 2.887467 2.172610 2.767475 3.626855 0.000000 3.178026 2.048602 2.942105 2.637872 3.499854 5.754565 2.216760 1.099706 2.188391 2.940273 3.370831 4.635341 4.281437 2.341299 0.000000 2.631483 2.602627 3.348908 2.121786 4.525570 5.829155 2.902732 2.171725 1.116305 2.141298 3.623384 4.847864 4.549313 3.858066 3.055360 0.000000 2.070199 4.553106 2.119124 2.976202 5.641079 6.296494 3.309779 3.405543 2.248319 1.105806 4.394949 5.028131 2.634381 3.874747 4.004415 2.450492 0.000000 2.692263 2.782781 4.840442 4.919006 2.139122 2.705330 2.184552 2.869856 3.534536 3.782210 1.112340 2.163635 5.673769 3.096677 3.834617 3.219765 4.325400 0.000000 2.734057 4.884870 4.972366 6.242345 3.364011 2.067873 2.871762 4.330414 4.824093 4.208518 2.181367 1.100682 5.155385 3.186515 5.082471 4.777891 4.564685 2.480490 0.000000 3.339460 4.788920 5.057183 6.480140 2.653996 2.132238 2.753827 4.227209 5.180466 4.701612 2.167216 1.111745 5.298216 2.496207 4.648599 5.437989 5.380007 3.080751 1.805722 0.000000 3.580700 0.992720 4.750898 3.518547 3.062115 4.942556 2.863082 2.036531 2.611164 3.788731 2.847094 4.345651 6.030464 3.790138 2.873742 2.260367 4.447724 2.407829 4.738403 4.978682 0.000000 4.329335 3.019275 3.667189 0.991114 5.599077 7.616746 4.142267 2.705071 1.999625 3.331448 5.189171 6.568967 5.092508 4.700711 2.726194 2.431893 3.867659 5.095967 6.730481 6.886576 3.271069 0.000000 3.988274 2.016139 5.315842 5.076945 0.997725 3.656866 2.622354 2.651198 4.055448 4.736045 2.011218 3.258792 6.385078 3.013814 3.044091 4.167517 5.638683 2.388652 4.134167 3.566929 2.400318 4.950543 0.000000 3.493039 6.334592 2.132957 4.394526 7.016083 7.559909 4.580467 4.917061 4.106482 2.722611 5.875203 6.143288 1.108711 4.549861 5.062705 4.726249 2.463549 6.176878 5.651044 6.080484 6.505560 5.378386 7.155286 0.000000 2.728707 5.820227 2.135161 4.840360 5.820501 6.189357 3.577773 4.388906 4.142156 2.715084 4.750714 4.753752 1.105707 3.269030 4.525291 4.821246 2.954982 5.294796 4.353739 4.490955 6.084305 5.730637 6.146997 1.809181 0.000000 3.961300 6.310808 2.061738 4.639638 6.797632 7.684442 4.529050 4.833673 4.477522 3.332115 5.943492 6.223959 1.099951 4.100292 4.611293 5.383310 3.643691 6.520562 5.994324 5.873871 6.741395 5.520412 6.931296 1.805490 1.809484 0.000000 4.761596 4.817132 6.806903 7.423721 2.244827 0.994205 3.946043 4.996514 6.085655 6.107962 2.508838 1.982175 7.355941 4.160193 5.591221 5.997360 6.747502 2.844051 2.866958 2.437469 4.761238 7.564624 3.121849 8.053724 6.672630 8.026761 0.000000 1.1658742 0.4993174 0.3822332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5308 LenP2D= 18041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.278496729046 -725.309045979073 -0.030549250027 -725.521090032343 -0.212044053270 -725.527976261422 -0.006886229078 -725.530660197714 -0.002683936292 -725.530793406862 -0.000133209148 -725.530801304745 -0.000007897883 -725.531031845803 -0.000230541058 -725.531032024181 -0.000000178378 -725.531032204948 -0.000000180767 -725.531032259997 -0.000000055049 -725.531032262084 -0.000000002088 -725.531032262416 -0.000000000332 -725.531032262429 -0.000000000013 -725.531032262422 0.000000000007 -725.531032262 15 7.235086538784e+02 -3.566964652839e+03 1.186441224754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69783238e-01 -3.01248488e-01 -3.80679222e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007994335 0.025858419 -0.005750271 0.011108288 -0.027563307 -0.019158842 -0.003168514 -0.019793660 0.010557021 -0.009986204 0.018071917 0.023402533 0.000199085 -0.025799421 0.019526001 0.019203546 0.017055031 -0.020877742 0.016423909 -0.009911966 0.023940160 0.007762827 0.001280691 0.002808644 -0.012482478 -0.006197705 -0.003324611 -0.024721050 -0.003880858 0.003304435 -0.008441682 0.014480664 -0.000004221 -0.016660944 0.007160881 0.004784553 -0.004605767 0.020886510 -0.000478626 0.003449155 -0.001869427 0.007246336 0.001907916 -0.004527033 -0.002171572 0.000841664 -0.004456398 -0.011413615 -0.001776262 0.001273580 -0.015025955 -0.005270696 0.005867244 -0.008893588 -0.002228270 0.003540022 -0.002865145 -0.008079353 -0.004185951 0.010893874 -0.001541368 0.012214772 -0.012454281 -0.001093397 -0.014251834 0.007364588 0.013095900 -0.005120522 -0.009317936 0.001967857 0.003261609 -0.011551744 0.006756964 0.004736247 0.000508337 -0.005480476 -0.000325841 0.002425034 0.014825014 -0.007803664 0.006526636 0.027563307 0.011579701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.567986347593 -725.568145535294 -0.000159187701 -725.568138632171 0.000006903122 -725.568149686359 -0.000011054188 -725.568380989415 -0.000231303055 -725.568380989978 -0.000000000563 -725.568381261890 -0.000000271912 -725.568381313944 -0.000000052055 -725.568381322852 -0.000000008908 -725.568381322933 -0.000000000080 -725.568381322960 -0.000000000027 -725.568381323 11 7.223879111225e+02 -3.529647063038e+03 1.168481909828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 2818572288 MDV= 2739580940 LenX= 2739580940 LenY= 2739555535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805481 -18.786244 -18.783128 -18.781773 -18.764957 -18.745131 -10.012794 -9.983155 -9.980464 -9.967092 -9.962080 -9.945900 -9.937552 -0.993240 -0.970416 -0.951957 -0.938309 -0.927418 -0.908318 -0.724258 -0.715654 -0.660291 -0.627937 -0.580907 -0.558520 -0.535357 -0.506096 -0.493620 -0.481276 -0.454622 -0.441365 -0.431528 -0.424300 -0.417203 -0.397756 -0.382894 -0.374904 -0.372442 -0.358628 -0.349329 -0.336282 -0.320063 -0.304740 -0.299895 -0.283557 -0.271777 -0.260411 -0.246645 -0.235919 -0.231245 -0.227202 -0.207784 -0.008739 0.012469 0.023280 0.049668 0.062513 0.073683 0.087945 0.094783 0.103818 0.110764 0.115282 0.120614 0.136239 0.143007 0.144565 0.151133 0.156587 0.167955 0.174649 0.178803 0.182515 0.197406 0.205304 0.220008 0.228933 0.236605 0.256937 0.266668 0.268755 0.292242 0.301627 0.323689 0.329742 0.336593 0.349147 0.355317 0.368542 0.377853 0.387567 0.392517 0.422946 0.431925 0.444365 0.468485 0.482969 0.503730 0.530930 0.547538 0.606840 0.616714 0.641589 0.652968 0.680051 0.709656 0.747165 0.769864 0.783029 0.788421 0.810395 0.814975 0.844875 0.862787 0.875931 0.889559 0.904479 0.911434 0.928111 0.948069 0.966424 0.991935 1.014972 1.019493 1.035502 1.045054 1.055371 1.061082 1.069866 1.100707 1.119077 1.142943 1.152845 1.187012 1.209567 1.241616 1.277718 1.373223 1.407395 1.641986 1.659693 1.678248 1.742585 1.781930 1.803878 22.392805 22.470470 22.521165 22.549373 22.592819 22.630599 22.635817 41.455229 41.493248 41.509521 41.513580 41.523161 41.548894 29.118297 29.117181 29.117286 29.117878 29.118613 29.118943 15.959665 15.957825 15.958287 15.957569 15.958704 15.958419 15.958476 2.259237 2.514878 2.570472 2.491006 2.636897 2.634395 1.913261 1.710802 1.707619 1.624961 1.681229 1.723517 1.593704 1.700198 1.375612 1.239686 1.747359 1.543125 1.584415 1.632418 1.387425 1.584669 1.323490 1.522798 1.588368 1.487549 1.609846 1.940437 2.074793 2.112627 2.231085 2.232473 2.213305 2.186048 2.256129 2.307321 2.298624 2.302540 2.232496 1.821554 1.842532 1.753224 1.864281 1.688441 1.803845 1.792661 1.674145 1.903068 1.605132 1.875518 1.561579 1.485491 1.571443 1.865221 1.776949 1.705883 1.729056 1.742967 1.606492 1.763062 1.757039 1.829686 2.059678 1.906512 1.544846 1.567878 1.953813 2.083459 1.628270 1.985984 1.433441 1.887020 1.785446 2.021339 2.232047 1.776467 2.251776 1.812587 2.090744 2.125309 2.064978 1.788466 2.141809 2.224728 1.881453 1.894680 1.937727 2.361329 2.522066 2.427508 2.488885 2.403184 2.573574 2.642571 2.652503 2.885276 2.687011 2.824347 2.914719 2.907412 2.996550 3.038370 2.941607 3.000189 2.979660 2.815773 2.952046 2.779413 2.744867 2.894166 2.740056 2.646338 2.909020 2.722599 2.762730 2.794899 2.798802 2.726072 2.951225 2.760308 2.860696 2.936004 2.924464 2.934549 3.369859 3.580581 4.868481 4.630068 5.081817 5.063289 4.744559 5.137748 57.412092 57.409947 57.398807 57.400620 57.395109 57.382787 57.377299 105.851293 105.851313 105.846646 105.848863 105.843898 105.846613 7.223879111225D+02 PT3093.300S 2017-07-12T21:11:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.241524 -0.407891 -0.217194 -0.400511 -0.440913 -0.424885 -0.117432 -0.218154 -0.198025 -0.033987 -0.083255 -0.378498 -0.525350 0.247676 0.296007 0.270494 0.177839 0.211211 0.249215 0.207604 0.338289 0.346377 0.342762 0.194969 0.239907 0.237262 0.328009 0.00000 -18.74513 -10.01279 -9.98316 -9.98046 -9.96709 -9.96208 -9.94590 -9.93755 -0.99324 -0.97042 -0.95196 -0.93831 -0.92742 -0.90832 -0.72426 -0.71565 -0.66029 -0.62794 -0.58091 -0.55852 -0.53536 -0.50610 -0.49362 -0.48128 -0.45462 -0.44137 -0.43153 -0.42430 -0.41720 -0.39776 -0.38289 -0.37490 -0.37244 -0.35863 -0.34933 -0.33628 -0.32006 -0.30474 -0.29989 -0.28356 -0.27178 -0.26041 -0.24664 -0.23592 -0.23125 -0.22720 -0.20778 -0.00874 0.01247 0.02328 0.04967 0.06251 0.07368 0.08795 0.09478 0.10382 0.11076 0.11528 0.12061 0.13624 0.14301 0.14457 0.15113 0.15659 0.16795 0.17465 0.17880 0.18251 0.19741 0.20530 0.22001 0.22893 0.23661 0.25694 0.26667 0.26875 0.29224 0.30163 0.32369 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H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85925 0.94996 0.92473 0.98023 1.21908 1.18947 0.20392 0.42562 0.38125 1.13235 0.85947 0.94413 0.92305 1.22652 1.14094 1.06773 0.46376 0.41057 0.28524 1.13239 0.85935 0.94651 0.90934 1.25442 1.03311 1.12703 0.39899 0.25249 0.33502 1.13235 0.85943 0.94794 0.91466 1.09243 1.01094 1.33655 0.38429 0.22830 0.50404 1.13233 0.85951 0.93965 0.92239 1.19450 1.04789 1.19882 0.46851 0.27683 0.44272 1.13236 0.85949 0.94735 0.90566 1.00214 1.20591 1.22820 0.29128 0.42197 0.45000 1.17446 0.81394 0.74317 0.57099 0.85334 0.83422 0.85647 -0.00255 0.09860 0.11288 1.17446 0.81399 0.74198 0.56459 0.82407 0.77056 0.94836 0.09881 0.05317 0.22693 1.17442 0.81399 0.74454 0.55899 0.79103 0.85803 0.90979 0.07184 0.11295 0.11735 1.17458 0.81395 0.76591 0.51209 0.74944 0.88012 0.85121 0.08762 0.05261 0.13663 1.17446 0.81402 0.74620 0.54812 0.83208 0.86530 0.84819 0.08462 0.14013 0.10510 1.17439 0.81418 0.74457 0.60509 0.73043 0.90161 0.96046 0.05614 0.10861 0.22412 1.17437 0.81430 0.74961 0.67089 0.94955 0.71096 0.97013 0.18601 0.06500 0.20929 0.51445 0.23265 0.51390 0.19001 0.51194 0.29067 0.51634 0.24632 0.51424 0.28068 0.51398 0.25108 0.51253 0.29951 0.48542 0.16774 0.48612 0.15966 0.47004 0.15068 0.51210 0.27579 0.51092 0.25640 0.51345 0.24797 0.47910 0.16203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.265971 -0.453764 -0.248643 -0.410926 -0.483173 -0.444358 -0.055528 -0.216915 -0.152926 -0.024157 -0.158213 -0.319598 -0.500117 0.252905 0.296091 0.197387 0.237341 0.205075 0.234937 0.187967 0.346838 0.354219 0.379276 0.212115 0.232681 0.238579 0.358876 0.00000 -1.05310500e+00 -6.01301474e-01 -2.85244969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6767 -1.5284 -0.7250 3.1664 -95.8848 -70.1572 -76.9777 -11.2585 4.2747 7.1143 -14.8782 10.8493 4.0289 -11.2585 4.2747 7.1143 -52.7887 -19.5720 12.9461 -38.3817 -12.7028 19.2413 -17.2320 -7.7413 2.5291 11.9428 -2567.6092 -921.3748 -233.1653 -264.3723 118.4597 -46.1730 41.9218 27.4630 10.7250 -531.4774 -451.1292 -190.0720 43.4614 4.9590 -33.3854 0 -725.5683813 8.886E-9 7.087E-5 -11.061597,8.0662227,2.9953743,-8.3704068,3.1781054,5.2892926 C01 [X(C7H14O6)] -1.053105 -0.6013015 -0.285245 @ -0.000000421 0.000177975 0.000031015 0.000034375 -0.000134567 0.000057154 0.000024766 0.000166264 -0.000121187 0.000006050 0.000050099 -0.000085939 -0.000198827 -0.000053151 -0.000072516 -0.000097593 -0.000007450 0.000043801 0.000105085 -0.000062459 0.000069995 -0.000146654 0.000183215 -0.000060956 0.000026696 -0.000082475 0.000173171 -0.000040777 -0.000074931 0.000000460 -0.000029500 -0.000099442 0.000040992 0.000175458 -0.000013402 0.000005179 0.000003125 -0.000164945 -0.000014702 -0.000005502 0.000012067 -0.000032615 0.000044335 -0.000039930 0.000000462 0.000022919 -0.000038147 -0.000025074 -0.000024732 -0.000011434 0.000007412 0.000050380 0.000005457 0.000011112 -0.000041740 -0.000017729 -0.000025996 -0.000002064 -0.000036466 0.000000063 0.000012155 0.000021556 -0.000048190 -0.000002021 0.000006206 0.000048133 0.000064827 0.000130807 -0.000028523 -0.000005007 -0.000001080 0.000011431 0.000014570 0.000023410 0.000013244 0.000004134 0.000032132 0.000005279 0.000005964 0.000028419 -0.000003206 180.07129999999995 AuxInfo=1/0/N:13,12,11,8,9,7,10,6,5,2,4,3,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s8;s1s3s9;s5s7;s6s11;s3;s7;s8;s9;s10;s11;s12;s12;s2;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000134493 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,11,8,9,7,10,6,5,2,4,3,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s8;s1s3s9;s5s7;s6s11;s3;s7;s8;s9;s10;s11;s12;s12;s2;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-770.inp" -scrdir="/scratch/" chk=000134493-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000080 0.062755 0.023807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045596e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.2088512583 158 368 158 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:13,12,11,8,9,7,10,6,5,2,4,3,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s8;s1s3s9;s5s7;s6s11;s3;s7;s8;s9;s10;s11;s12;s12;s2;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.574126 0.000000 2.421489 4.397171 0.000000 3.665328 3.293733 2.778759 0.000000 3.766402 2.795203 5.344084 5.573250 0.000000 4.349809 5.088589 6.537415 7.363189 2.757664 0.000000 1.500560 2.567834 2.948591 3.741242 2.459944 3.834300 0.000000 2.438262 1.481049 2.942144 2.539949 3.052607 5.065457 1.566604 0.000000 2.350194 2.519131 2.416605 1.446685 4.404243 5.961032 2.465148 1.552177 0.000000 1.479262 3.707031 1.435665 2.482958 4.775070 5.778090 2.379099 2.413253 1.539482 0.000000 2.462675 2.832503 4.441726 4.951000 1.475930 2.454963 1.535836 2.612069 3.593780 3.664017 0.000000 3.010719 4.364248 5.115052 6.200918 2.386416 1.461726 2.560561 3.978329 4.809011 4.452025 1.535048 0.000000 3.023206 5.729006 1.472548 4.161070 6.225035 6.944339 3.844933 4.259939 3.765759 2.426786 5.207998 5.491275 0.000000 2.132251 3.286064 2.931908 4.263030 2.721616 4.100851 1.105970 2.203183 3.199562 2.887468 2.172610 2.767475 3.626854 0.000000 3.178026 2.048601 2.942106 2.637872 3.499854 5.754565 2.216760 1.099706 2.188391 2.940273 3.370831 4.635341 4.281437 2.341299 0.000000 2.631482 2.602627 3.348908 2.121787 4.525570 5.829154 2.902732 2.171725 1.116305 2.141298 3.623383 4.847863 4.549313 3.858066 3.055360 0.000000 2.070199 4.553106 2.119124 2.976202 5.641079 6.296494 3.309779 3.405543 2.248319 1.105806 4.394948 5.028131 2.634381 3.874747 4.004416 2.450493 0.000000 2.692263 2.782782 4.840442 4.919007 2.139122 2.705330 2.184553 2.869856 3.534537 3.782210 1.112340 2.163636 5.673770 3.096678 3.834617 3.219764 4.325400 0.000000 2.734057 4.884870 4.972365 6.242345 3.364011 2.067873 2.871762 4.330414 4.824093 4.208518 2.181367 1.100681 5.155386 3.186515 5.082471 4.777890 4.564685 2.480489 0.000000 3.339461 4.788920 5.057183 6.480141 2.653996 2.132239 2.753828 4.227210 5.180467 4.701613 2.167217 1.111745 5.298216 2.496207 4.648600 5.437989 5.380007 3.080751 1.805722 0.000000 3.580699 0.992720 4.750899 3.518547 3.062114 4.942556 2.863082 2.036531 2.611165 3.788731 2.847093 4.345650 6.030464 3.790138 2.873742 2.260367 4.447724 2.407829 4.738403 4.978682 0.000000 4.329334 3.019274 3.667189 0.991115 5.599077 7.616746 4.142267 2.705071 1.999625 3.331447 5.189170 6.568966 5.092508 4.700711 2.726194 2.431893 3.867659 5.095967 6.730481 6.886576 3.271069 0.000000 3.988274 2.016140 5.315842 5.076945 0.997725 3.656866 2.622355 2.651198 4.055449 4.736045 2.011218 3.258792 6.385078 3.013815 3.044091 4.167517 5.638683 2.388652 4.134166 3.566929 2.400317 4.950543 0.000000 3.493039 6.334592 2.132957 4.394526 7.016082 7.559909 4.580466 4.917061 4.106481 2.722611 5.875203 6.143287 1.108711 4.549860 5.062705 4.726249 2.463549 6.176878 5.651044 6.080484 6.505560 5.378385 7.155286 0.000000 2.728707 5.820228 2.135161 4.840360 5.820501 6.189358 3.577773 4.388906 4.142156 2.715085 4.750714 4.753752 1.105708 3.269030 4.525291 4.821247 2.954983 5.294797 4.353739 4.490956 6.084306 5.730638 6.146998 1.809181 0.000000 3.961301 6.310808 2.061738 4.639638 6.797632 7.684443 4.529050 4.833673 4.477522 3.332115 5.943492 6.223960 1.099950 4.100292 4.611293 5.383310 3.643691 6.520563 5.994325 5.873872 6.741395 5.520412 6.931296 1.805489 1.809484 0.000000 4.761597 4.817132 6.806903 7.423722 2.244828 0.994205 3.946044 4.996514 6.085655 6.107962 2.508839 1.982176 7.355941 4.160194 5.591221 5.997360 6.747502 2.844051 2.866958 2.437470 4.761238 7.564624 3.121848 8.053724 6.672630 8.026762 0.000000 C7H14O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:13,12,11,8,9,7,10,6,5,2,4,3,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s8;s1s3s9;s5s7;s6s11;s3;s7;s8;s9;s10;s11;s12;s12;s2;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1658742 0.4993174 0.3822332 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5308 LenP2D= 18041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.38D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.340490826681 -725.355843849739 -0.015353023058 -725.555346674028 -0.199502824289 -725.565074282160 -0.009727608132 -725.567938913899 -0.002864631739 -725.568355903417 -0.000416989518 -725.568368698978 -0.000012795561 -725.568370608911 -0.000001909933 -725.568378807221 -0.000008198310 -725.568379054847 -0.000000247627 -725.568379062303 -0.000000007455 -725.568379131320 -0.000000069018 -725.568379133108 -0.000000001788 -725.568379133229 -0.000000000121 -725.568379133269 -0.000000000040 -725.568379133 15 7.223879179041e+02 -3.529647202275e+03 1.168482053980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 2818572288 MDV= 2739580676 LenX= 2739580676 LenY= 2739555271 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 9.35D+01 1.63D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 1.63D+01 4.08D-01. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 5.01D-02 3.72D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 2.19D-05 4.12D-04. 47 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 2.11D-09 6.67D-06. 3 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 2.96D-13 7.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.866 -3.662 96.969 -0.175 0.164 77.697 159.063 -5.005 147.478 2.035 6.525 135.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT844.200S 2017-07-12T21:13:42.000+02:00 -18.80547 -18.78623 -18.78313 -18.78179 -18.76495 -18.74514 -10.01279 -9.98315 -9.98046 -9.96708 -9.96209 -9.94590 -9.93756 -0.99324 -0.97041 -0.95196 -0.93830 -0.92741 -0.90832 -0.72426 -0.71566 -0.66029 -0.62794 -0.58091 -0.55852 -0.53535 -0.50610 -0.49362 -0.48128 -0.45462 -0.44136 -0.43153 -0.42430 -0.41720 -0.39775 -0.38289 -0.37490 -0.37244 -0.35863 -0.34933 -0.33628 -0.32006 -0.30474 -0.29990 -0.28355 -0.27178 -0.26041 -0.24664 -0.23591 -0.23125 -0.22720 -0.20779 -0.00874 0.01247 0.02328 0.04967 0.06251 0.07369 0.08794 0.09479 0.10382 0.11076 0.11528 0.12061 0.13624 0.14300 0.14456 0.15113 0.15659 0.16796 0.17465 0.17880 0.18252 0.19741 0.20530 0.22001 0.22893 0.23661 0.25693 0.26667 0.26876 0.29223 0.30162 0.32370 0.32974 0.33660 0.34916 0.35533 0.36856 0.37785 0.38757 0.39253 0.42296 0.43192 0.44435 0.46847 0.48295 0.50375 0.53092 0.54754 0.60684 0.61673 0.64160 0.65296 0.68005 0.70966 0.74716 0.76986 0.78303 0.78842 0.81039 0.81498 0.84488 0.86280 0.87594 0.88956 0.90448 0.91142 0.92811 0.94808 0.96642 0.99192 1.01497 1.01949 1.03551 1.04506 1.05538 1.06107 1.06988 1.10072 1.11909 1.14295 1.15286 1.18701 1.20957 1.24162 1.27771 1.37323 1.40740 1.64199 1.65969 1.67825 1.74258 1.78194 1.80389 22.39280 22.47047 22.52116 22.54937 22.59281 22.63059 22.63582 41.45524 41.49325 41.50952 41.51358 41.52317 41.54890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.265978 -0.453773 -0.248663 -0.410933 -0.483127 -0.444362 -0.055335 -0.216699 -0.153041 -0.024112 -0.158616 -0.319627 -0.500132 0.252924 0.296002 0.197401 0.237310 0.205216 0.234951 0.187997 0.346839 0.354226 0.379273 0.212112 0.232687 0.238582 0.358879 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.265978 -0.106934 -0.248663 -0.056707 -0.103854 -0.085483 0.197589 0.079303 0.044360 0.213198 0.046600 0.103321 0.183248 0.00000 1.08565852e+00 5.21558636e-01 -3.18627672e-01 1.10865982e+02 -3.66199791e+00 9.69690167e+01 -1.75105754e-01 1.63999581e-01 7.76974613e+01 -10.2977 0.0002 0.0004 0.0007 5.2720 15.5712 37.6758 68.9932 86.2561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0823 68.9906 86.2531 101.0518 124.0128 132.7450 159.0888 197.0351 218.4249 253.7747 267.3204 287.5479 306.3495 336.6677 348.6228 394.3149 421.9506 457.6236 508.8244 521.5859 528.5375 614.6286 656.8581 690.6056 729.7010 807.3219 861.5550 872.4950 901.9906 918.8262 975.6708 980.5276 1019.6277 1027.5185 1039.0268 1052.0045 1072.4764 1079.3614 1112.9645 1136.5353 1147.2100 1170.2279 1178.3520 1215.9043 1229.0625 1241.3781 1263.8666 1277.6141 1301.1586 1308.6938 1330.6617 1337.4501 1348.7336 1369.9979 1375.7629 1389.8422 1399.5778 1432.4890 1458.5472 1463.6066 1475.8586 2912.8424 2945.6406 2961.1318 2962.0107 3023.9541 3033.3276 3055.5178 3103.4953 3105.4165 3125.1520 3446.7114 3520.0790 3532.2618 3557.0073 6.0213 3.6046 4.0920 5.3926 2.4953 2.5427 1.6947 3.7887 3.0391 3.5436 2.0013 2.6773 4.5463 3.9264 2.5296 2.1304 1.8350 4.4720 1.1759 5.6100 3.7045 5.2330 1.0848 4.5003 5.7428 3.8621 2.6014 4.0856 4.0747 7.1729 4.2010 4.6448 4.6911 3.1515 2.2398 2.9140 2.9674 3.8588 1.2694 1.4342 1.9270 1.2343 1.4507 1.2257 1.2389 1.1959 1.2506 1.1802 1.2835 1.2785 1.2923 1.2430 1.3067 1.3001 1.1847 1.6876 1.5747 1.1540 1.0506 1.0857 1.0521 1.0821 1.0790 1.0340 1.0737 1.0860 1.0882 1.1014 1.0942 1.0878 1.1009 1.0654 1.0649 1.0657 1.0662 0.0049 0.0101 0.0179 0.0324 0.0226 0.0264 0.0253 0.0867 0.0854 0.1345 0.0843 0.1304 0.2514 0.2622 0.1811 0.1952 0.1925 0.5518 0.1794 0.8992 0.6097 1.1647 0.2758 1.2646 1.8016 1.4831 1.1377 1.8324 1.9532 3.5679 2.3562 2.6311 2.8735 1.9604 1.4247 1.9001 2.0110 2.6487 0.9264 1.0915 1.4942 0.9959 1.1868 1.0677 1.1027 1.0858 1.1770 1.1350 1.2803 1.2901 1.3482 1.3100 1.4005 1.4377 1.3211 1.9206 1.8174 1.3952 1.3169 1.3703 1.3502 5.4095 5.5161 5.3419 5.5502 5.8511 5.8992 6.0587 6.2096 6.1804 6.3350 7.4572 7.7744 7.8341 7.9479 2.0442 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